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All results from a given calculation for SiF3 (Silicon trifluoride radical)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at G3
 hartrees
Energy at 0K-588.909849
Energy at 298.15K-588.904674
HF Energy-587.381225
Nuclear repulsion energy177.529251
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 901 849 94.90      
2 A1 437 412 89.02      
3 E 1040 980 208.39      
3 E 1040 980 208.39      
4 E 307 290 15.91      
4 E 307 290 15.91      

Unscaled Zero Point Vibrational Energy (zpe) 2016.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1900.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G*
ABC
0.24161 0.24161 0.13223

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.373
F2 0.000 1.496 -0.194
F3 1.295 -0.748 -0.194
F4 -1.295 -0.748 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59941.59941.5994
F21.59942.59052.5905
F31.59942.59052.5905
F41.59942.59052.5905

picture of Silicon trifluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 107.719 F2 Si1 F4 107.719
F3 Si1 F4 107.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability